Results 71 to 80 of about 958,961 (292)

Phonon Properties of Knbo3 and Ktao3 from First-Principles Calculations

, 1994
The frequencies of transverse-optical $\Gamma$ phonons in KNbO$_3$ and KTaO$_3$ are calculated in the frozen-phonon scheme making use of the full-potential linearized muffin-tin orbital method.
A. I. Liechtenstein, A. V. Postnikov, A. V. Postnikov, A. W. Hewat, C. H. Perry, C. H. Perry, D. J. Singh, E. B. Wilson, Jr., F. Gervais, G. A. Samara, G. Borstel, G. Shirane, G. Shirane, H. Uwe, H. Vogt, J. C. Decius, J. D. Axe, M. D. Fontana, M. D. Fontana, M. D. Fontana, M. D. Fontana, M. D. Fontana, M. Methfessel, M. Methfessel, M. Stachiotti, P. A. Fleury, R. E. Cohen, T. Neumann, T. P. Dougherty   +28 more
core   +1 more source

Structural biology of ferritin nanocages

FEBS Letters, EarlyView.
Ferritin is a conserved iron‐storage protein that sequesters iron as a ferric mineral core within a nanocage, protecting cells from oxidative damage and maintaining iron homeostasis. This review discusses ferritin biology, structure, and function, and highlights recent cryo‐EM studies revealing mechanisms of ferritinophagy, cellular iron uptake, and ...
Eloise Mastrangelo, Flavio Di Pisa
wiley   +1 more source

Remarkable Hydrogen Storage on Beryllium Oxide Clusters: First Principles Calculations

, 2016
Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy seems to be a
Shinde, Ravindra, Tayade, Meenakshi
core   +2 more sources

Calpain small subunit homodimerization is robust and calcium‐independent

FEBS Letters, EarlyView.
Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source

Elastic properties of superconducting MAX phases from first principles calculations

, 2010
Using first-principles density functional calculations, a systematic study on the elastic properties for all known superconducting MAX phases (Nb2SC, Nb2SnC, Nb2AsC, Nb2InC, Mo2GaC and Ti2InC) was performed. As a result, the optimized lattice parameters,
Akimitsu, Bai, Barsoum, Born, Bortolozo, Bortolozo, Bortolozo, Bouhemadou, Bray, Cover, Eklund, Haines, Hill, Isaev, Ivanovskii, Ivanovskii, Kanoun, Kanoun, Kresse, Kresse, Lofland, Luongo, Mazumdar, Perdew, Pugh, Ravindran, Reuss, Sakamaki, Shein, Shein, Shein, Shein, Sun, Toth, Tvergaard, Vinod, Voigt, Wang, Wu   +38 more
core   +1 more source

Topological insulators from the perspective of first-principles calculations [PDF]

physica status solidi (RRL) – Rapid Research Letters, 2012
Abstractmagnified imageTopological insulators are new quantum states with helical gapless edge or surface states inside the bulk band gap. These topological surface states are robust against weak time‐reversal invariant perturbations without closing the bulk band gap, such as lattice distortions and non‐magnetic impurities.
Zhang, Haijun, Zhang, Shou-Cheng
openaire   +2 more sources

Valosin‐containing protein counteracts ATP‐driven dissolution of FUS condensates through its ATPase activity in vitro

FEBS Letters, EarlyView.
Biomolecular condensates formed by fused in sarcoma (FUS) are dissolved by high ATP concentrations yet persist in cells. Using a reconstituted system, we demonstrate that valosin‐containing protein (VCP), an AAA+ ATPase, counteracts ATP‐driven dissolution of FUS condensates through its D2 ATPase activity.
Hitomi Kimura, Shin‐ichi Tate, Kyota Yasuda   +2 more
wiley   +1 more source

Lattice dynamics, elastic, magnetic, thermodynamic and thermoelectric properties of the two-dimensional semiconductors MPSe3 (M = Cd, Fe and NI): a first-principles study

Materials Research Express, 2022
Adopting Density Functional Theory (DFT) with Hubbard U correction implemented in Quantum Espresso, we have performed a comprehensive first-principles study of MPSe _3 (M = Cd. Fe and Ni) monolayers.
A A Musari, Peter Kratzer
doaj   +1 more source

Diversity and complexity in neural organoids

FEBS Letters, EarlyView.
Neural organoid research aims to expand genetic diversity on one side and increase tissue complexity on the other. Chimeroids integrate multiple donor genomes within single organoids. Self‐organising multi‐identity organoids, exogenous cell seeding, or enforced assembly of region‐specific organoids contribute to tissue complexity.
Ilaria Chiaradia, Madeline A. Lancaster
wiley   +1 more source

First-principles electronic-band calculations on organic conductors

Science and Technology of Advanced Materials, 2009
Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations, which are not based on adjustable empirical ...
Shoji Ishibashi
doaj